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{
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"results": [
{
"id": "mp-1215140",
"created_at": "2022-09-04T14:40:00.396456Z",
"structure_string": "Cr1 Ga1 Mo6 H38 O40\n1.0\n6.882912 0.000000 0.000000\n-2.435690 11.186741 0.000000\n-1.381808 -2.774726 11.413982\nCr Ga Mo H O\n1 1 6 38 40\ndirect\n0.000000 0.000000 0.000000 Cr\n0.000000 0.500000 0.500000 Ga\n0.977733 0.071923 0.291078 Mo\n0.022267 0.928077 0.708922 Mo\n0.338246 0.244939 0.179564 Mo\n0.661754 0.755061 0.820436 Mo\n0.371732 0.167174 0.894951 Mo\n0.628268 0.832826 0.105049 Mo\n0.683585 0.478951 0.125808 H\n0.316415 0.521049 0.874192 H\n0.035308 0.233793 0.978494 H\n0.964692 0.766207 0.021506 H\n0.357656 0.598187 0.446365 H\n0.642344 0.401813 0.553635 H\n0.224013 0.814817 0.376051 H\n0.775987 0.185183 0.623949 H\n0.463653 0.565448 0.275926 H\n0.536347 0.434552 0.724074 H\n0.702379 0.088822 0.085275 H\n0.297621 0.911178 0.914725 H\n0.169370 0.713326 0.139052 H\n0.830630 0.286674 0.860949 H\n0.146207 0.631687 0.008230 H\n0.853793 0.368313 0.991770 H\n0.449595 0.081426 0.633564 H\n0.550405 0.918574 0.366436 H\n0.026730 0.351624 0.301917 H\n0.973270 0.648376 0.698083 H\n0.010716 0.811371 0.303430 H\n0.989284 0.188629 0.696570 H\n0.404971 0.110012 0.510843 H\n0.595029 0.889988 0.489157 H\n0.282351 0.982907 0.161751 H\n0.717649 0.017093 0.838249 H\n0.074367 0.543940 0.739372 H\n0.925633 0.456060 0.260628 H\n0.647200 0.340233 0.414925 H\n0.352800 0.659767 0.585075 H\n0.022169 0.307525 0.581558 H\n0.977831 0.692475 0.418442 H\n0.098007 0.451609 0.886149 H\n0.901993 0.548391 0.113851 H\n0.480733 0.293388 0.646100 H\n0.519267 0.706612 0.353900 H\n0.249865 0.380234 0.575105 H\n0.750135 0.619766 0.424895 H\n0.789809 0.033568 0.100475 O\n0.210191 0.966432 0.899525 O\n0.514774 0.619031 0.354912 O\n0.485226 0.380969 0.645088 O\n0.187761 0.037079 0.151943 O\n0.812239 0.962921 0.848057 O\n0.822640 0.471063 0.128840 O\n0.177360 0.528937 0.871160 O\n0.106268 0.360980 0.535904 O\n0.893732 0.639020 0.464096 O\n0.090840 0.229247 0.249763 O\n0.909160 0.770753 0.750237 O\n0.510061 0.250185 0.301842 O\n0.489939 0.749815 0.698158 O\n0.487286 0.179799 0.058574 O\n0.512714 0.820201 0.941426 O\n0.434593 0.887920 0.167963 O\n0.565407 0.112080 0.832037 O\n0.373027 0.397863 0.169023 O\n0.626973 0.602137 0.830977 O\n0.006818 0.566757 0.670053 O\n0.993182 0.433243 0.329947 O\n0.582642 0.679400 0.110786 O\n0.417358 0.320600 0.889214 O\n0.788565 0.113112 0.362349 O\n0.211435 0.886888 0.637651 O\n0.092757 0.760083 0.334868 O\n0.907243 0.239917 0.665132 O\n0.167980 0.066863 0.399507 O\n0.832020 0.933137 0.600493 O\n0.495528 0.140646 0.587366 O\n0.504472 0.859354 0.412634 O\n0.143145 0.106722 0.765060 O\n0.856855 0.893278 0.234940 O\n0.278643 0.595486 0.512690 O\n0.721357 0.404514 0.487310 O\n0.072148 0.666779 0.069063 O\n0.927852 0.333221 0.930937 O\n0.118708 0.177402 0.002757 O\n0.881292 0.822598 0.997243 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"Cr",
"Ga",
"Mo",
"H",
"O"
],
"chemical_system": "Cr-Ga-H-Mo-O",
"density": 2.5992012394508737,
"density_atomic": 0.09785555122271326,
"volume": 878.8464111174362,
"volume_molar": 6.154112551360501,
"formula_full": "Cr1 Ga1 Mo6 H38 O40",
"formula_reduced": "CrGaMo6(H19O20)2",
"formula_anonymous": "ABC6D38E40",
"energy": -534.51558977,
"energy_per_atom": -6.215297555465116,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -485.82458976999993,
"band_gap": 3.4204,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.9989117,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.206000Z",
"spacegroup": 2
},
{
"id": "mp-1519157",
"created_at": "2022-09-04T14:39:49.209572Z",
"structure_string": "Sr2 Ca2 La2 Bi2 O12\n1.0\n5.906780 -0.004194 -0.000231\n0.004412 6.128797 -0.004528\n0.012661 0.006124 8.516571\nSr Ca La Bi O\n2 2 2 2 12\ndirect\n0.988102 0.049643 0.248279 Sr\n0.488090 0.450354 0.748270 Sr\n0.501552 0.006160 0.999684 Ca\n0.001542 0.493841 0.499681 Ca\n0.518695 0.560504 0.248721 La\n0.018696 0.939496 0.748704 La\n0.001499 0.497716 0.999887 Bi\n0.501535 0.002236 0.499861 Bi\n0.169547 0.200592 0.936984 O\n0.306876 0.717708 0.563314 O\n0.806885 0.782289 0.063316 O\n0.669551 0.299426 0.436979 O\n0.287863 0.696336 0.944518 O\n0.201005 0.179367 0.561218 O\n0.700981 0.320645 0.061191 O\n0.787827 0.803696 0.444514 O\n0.398041 0.946096 0.260922 O\n0.126816 0.456699 0.236506 O\n0.626844 0.043298 0.736524 O\n0.898055 0.553899 0.760928 O\n",
"nsites": 20,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"La",
"Bi",
"O"
],
"chemical_system": "Bi-Ca-La-O-Sr",
"density": 6.1569416859238215,
"density_atomic": 0.06486922562347773,
"volume": 308.31260598186515,
"volume_molar": 9.28350955652605,
"formula_full": "Sr2 Ca2 La2 Bi2 O12",
"formula_reduced": "SrCaLaBiO6",
"formula_anonymous": "ABCDE6",
"energy": -141.24689321,
"energy_per_atom": -7.0623446605,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -133.00289321,
"band_gap": 2.0516,
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"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.994000Z",
"spacegroup": 7
},
{
"id": "mp-849471",
"created_at": "2022-09-04T14:40:02.629466Z",
"structure_string": "Li4 Mn3 Cr2 Fe3 O16\n1.0\n2.922952 5.101792 0.000000\n-2.922952 5.101792 0.000000\n0.000000 0.101231 9.521705\nLi Mn Cr Fe O\n4 3 2 3 16\ndirect\n0.668419 0.668419 0.895285 Li\n0.998235 0.998235 0.997028 Li\n0.998897 0.998897 0.495285 Li\n0.334622 0.334622 0.393536 Li\n0.829051 0.829051 0.214241 Mn\n0.661910 0.167686 0.714343 Mn\n0.167686 0.661910 0.714343 Mn\n0.664358 0.664358 0.486013 Cr\n0.330459 0.330459 0.985917 Cr\n0.829890 0.335870 0.213762 Fe\n0.335870 0.829890 0.213762 Fe\n0.167303 0.167303 0.713169 Fe\n0.830139 0.323266 0.599754 O\n0.519738 0.519738 0.344409 O\n0.671238 0.671238 0.104052 O\n0.992974 0.992974 0.309233 O\n0.993682 0.993682 0.810667 O\n0.323266 0.830139 0.599754 O\n0.963168 0.525695 0.340645 O\n0.525695 0.963168 0.340645 O\n0.163385 0.163385 0.097632 O\n0.838650 0.838650 0.605057 O\n0.491326 0.036653 0.839807 O\n0.036653 0.491326 0.839807 O\n0.338752 0.338752 0.607356 O\n0.670918 0.157119 0.099682 O\n0.481261 0.481261 0.833800 O\n0.157119 0.670918 0.099682 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Cr",
"Fe",
"O"
],
"chemical_system": "Cr-Fe-Li-Mn-O",
"density": 4.210660113583805,
"density_atomic": 0.09859817616443743,
"volume": 283.9809121144686,
"volume_molar": 6.107760806808997,
"formula_full": "Li4 Mn3 Cr2 Fe3 O16",
"formula_reduced": "Li4Mn3Cr2Fe3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -214.63479382,
"energy_per_atom": -7.665528350714285,
"energy_above_hull": null,
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"energy_uncorrected": -187.87279382,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 29.0002656,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:03.139000Z",
"spacegroup": 8
},
{
"id": "mp-774898",
"created_at": "2022-09-04T14:39:49.785652Z",
"structure_string": "Li4 Mn2 Fe3 Sb3 O16\n1.0\n3.084642 5.326107 0.000000\n-3.084642 5.326107 0.000000\n0.000000 0.004224 9.924922\nLi Mn Fe Sb O\n4 2 3 3 16\ndirect\n0.661390 0.661390 0.118771 Li\n0.990316 0.990316 0.005454 Li\n0.994272 0.994272 0.498079 Li\n0.325273 0.325273 0.603772 Li\n0.674491 0.674491 0.498063 Mn\n0.345782 0.345782 0.017083 Mn\n0.833476 0.833476 0.783680 Fe\n0.164404 0.664474 0.286139 Fe\n0.664474 0.164404 0.286139 Fe\n0.340945 0.832819 0.785461 Sb\n0.832819 0.340945 0.785461 Sb\n0.168681 0.168681 0.283603 Sb\n0.312693 0.848777 0.393905 O\n0.514140 0.514140 0.668150 O\n0.658320 0.658320 0.901038 O\n0.011086 0.011086 0.681388 O\n0.002390 0.002390 0.185104 O\n0.848777 0.312693 0.393905 O\n0.502428 0.970212 0.669987 O\n0.970212 0.502428 0.669987 O\n0.160390 0.160390 0.901645 O\n0.843657 0.843657 0.393114 O\n0.031902 0.478192 0.165864 O\n0.478192 0.031902 0.165864 O\n0.329569 0.329569 0.395177 O\n0.173314 0.688148 0.896863 O\n0.475815 0.475815 0.162231 O\n0.688148 0.173314 0.896863 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
"Li",
"Mn",
"Fe",
"Sb",
"O"
],
"chemical_system": "Fe-Li-Mn-O-Sb",
"density": 4.717340406194813,
"density_atomic": 0.08585908951483232,
"volume": 326.11573402677357,
"volume_molar": 7.013981622714113,
"formula_full": "Li4 Mn2 Fe3 Sb3 O16",
"formula_reduced": "Li4Mn2Fe3Sb3O16",
"formula_anonymous": "A2B3C3D4E16",
"energy": -197.62048876,
"energy_per_atom": -7.057874598571429,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.423000Z",
"spacegroup": 8
},
{
"id": "mp-1221674",
"created_at": "2022-09-04T14:39:58.110965Z",
"structure_string": "Na4 As2 P2 H16 O20\n1.0\n10.286311 0.000000 0.000000\n0.000000 5.267625 0.000000\n0.000000 0.067437 8.403630\nNa As P H O\n4 2 2 16 20\ndirect\n0.600172 0.663352 0.414674 Na\n0.100172 0.336648 0.585326 Na\n0.402997 0.174063 0.088084 Na\n0.902997 0.825937 0.911916 Na\n0.342832 0.831141 0.691778 As\n0.842832 0.168859 0.308222 As\n0.659155 0.337217 0.806858 P\n0.159155 0.662783 0.193142 P\n0.401390 0.434839 0.758045 H\n0.901390 0.565161 0.241955 H\n0.604359 0.959177 0.739822 H\n0.104359 0.040823 0.260178 H\n0.203315 0.799610 0.480464 H\n0.703315 0.200390 0.519536 H\n0.789768 0.293276 0.009731 H\n0.289768 0.706724 0.990269 H\n0.549015 0.699556 0.055539 H\n0.049015 0.300444 0.944461 H\n0.452618 0.200532 0.442169 H\n0.952618 0.799468 0.557831 H\n0.643935 0.905786 0.122310 H\n0.143935 0.094214 0.877690 H\n0.355315 0.405478 0.374912 H\n0.855315 0.594522 0.625088 H\n0.305396 0.934076 0.876866 O\n0.805396 0.065924 0.123134 O\n0.687509 0.433394 0.638106 O\n0.187509 0.566606 0.361894 O\n0.325634 0.496604 0.689160 O\n0.825634 0.503396 0.310840 O\n0.674401 0.034014 0.811552 O\n0.174401 0.965986 0.188448 O\n0.557067 0.828071 0.139265 O\n0.057067 0.171929 0.860735 O\n0.442430 0.331537 0.358158 O\n0.942430 0.668463 0.641842 O\n0.485952 0.926324 0.612479 O\n0.985952 0.073676 0.387521 O\n0.527612 0.416486 0.875479 O\n0.027612 0.583514 0.124521 O\n0.214995 0.931272 0.568207 O\n0.714995 0.068728 0.431793 O\n0.774133 0.426626 0.919955 O\n0.274133 0.573374 0.080045 O\n",
"nsites": 44,
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"elements": [
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"As",
"P",
"H",
"O"
],
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"density": 2.333436147207067,
"density_atomic": 0.09662983829231044,
"volume": 455.3458929207523,
"volume_molar": 6.232175140128767,
"formula_full": "Na4 As2 P2 H16 O20",
"formula_reduced": "Na2AsP(H4O5)2",
"formula_anonymous": "ABC2D8E10",
"energy": -254.66822496,
"energy_per_atom": -5.7879142036363636,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:43.454000Z",
"spacegroup": 4
},
{
"id": "mp-1218486",
"created_at": "2022-09-04T14:39:59.822124Z",
"structure_string": "Sr2 Y1 Tl1 Cu2 O7\n1.0\n3.833755 0.000000 0.000000\n0.000000 3.847365 0.000000\n0.000000 0.000000 12.191786\nSr Y Tl Cu O\n2 1 1 2 7\ndirect\n0.500000 0.484596 0.792941 Sr\n0.500000 0.484596 0.207059 Sr\n0.500000 0.498827 0.500000 Y\n0.000000 0.931921 0.000000 Tl\n0.000000 0.996452 0.638679 Cu\n0.000000 0.996452 0.361321 Cu\n0.500000 0.997904 0.619503 O\n0.000000 0.497622 0.620133 O\n0.500000 0.997904 0.380497 O\n0.000000 0.497622 0.379867 O\n0.500000 0.558829 0.000000 O\n0.000000 0.998637 0.825914 O\n0.000000 0.998637 0.174086 O\n",
"nsites": 13,
"nelements": 5,
"elements": [
"Sr",
"Y",
"Tl",
"Cu",
"O"
],
"chemical_system": "Cu-O-Sr-Tl-Y",
"density": 6.534197370649527,
"density_atomic": 0.07229167310541863,
"volume": 179.827073320642,
"volume_molar": 8.330338061505744,
"formula_full": "Sr2 Y1 Tl1 Cu2 O7",
"formula_reduced": "Sr2YTlCu2O7",
"formula_anonymous": "ABC2D2E7",
"energy": -84.27782872,
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"updated_at": "2021-11-28T01:34:54.767000Z",
"spacegroup": 25
},
{
"id": "mp-765981",
"created_at": "2022-09-04T14:39:49.972606Z",
"structure_string": "Li2 V2 Fe2 P8 O28\n1.0\n2.731566 -0.029958 6.736456\n-0.063789 8.169646 -0.044045\n-7.052095 0.030651 6.552283\nLi V Fe P O\n2 2 2 8 28\ndirect\n0.583654 0.372175 0.739031 Li\n0.083654 0.372175 0.239031 Li\n0.973084 0.512623 0.750719 V\n0.473084 0.512623 0.250719 V\n0.032660 0.002746 0.234683 Fe\n0.532660 0.002746 0.734683 Fe\n0.456073 0.187512 0.054325 P\n0.956073 0.187512 0.554325 P\n0.160783 0.782029 0.928703 P\n0.660783 0.782029 0.428703 P\n0.832979 0.287282 0.065859 P\n0.332979 0.287282 0.565859 P\n0.547236 0.691361 0.930069 P\n0.047236 0.691361 0.430069 P\n0.420961 0.346591 0.403184 O\n0.920961 0.346591 0.903184 O\n0.523153 0.679250 0.372995 O\n0.023153 0.679250 0.872995 O\n0.319417 0.051690 0.138056 O\n0.819417 0.051690 0.638056 O\n0.384758 0.356672 0.125790 O\n0.884758 0.356672 0.625790 O\n0.526939 0.666736 0.094347 O\n0.026939 0.666736 0.594347 O\n0.743976 0.432308 0.169590 O\n0.243976 0.432308 0.669590 O\n0.663516 0.155492 0.077773 O\n0.163516 0.155492 0.577773 O\n0.334115 0.650773 0.921895 O\n0.834115 0.650773 0.421895 O\n0.254124 0.928721 0.829937 O\n0.754124 0.928721 0.329937 O\n0.498079 0.195251 0.887156 O\n0.998079 0.195251 0.387156 O\n0.608195 0.864702 0.878642 O\n0.108195 0.864702 0.378642 O\n0.679331 0.559535 0.830270 O\n0.179331 0.559535 0.330270 O\n0.484495 0.202284 0.614989 O\n0.984495 0.202284 0.114989 O\n0.555757 0.824170 0.590778 O\n0.055757 0.824170 0.090778 O\n",
"nsites": 42,
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"elements": [
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"V",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-V",
"density": 2.8692956538511654,
"density_atomic": 0.07860793483000127,
"volume": 534.2972066475204,
"volume_molar": 7.6609833002527985,
"formula_full": "Li2 V2 Fe2 P8 O28",
"formula_reduced": "LiVFe(P2O7)2",
"formula_anonymous": "ABCD4E14",
"energy": -328.65338171,
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"spacegroup": 1
},
{
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{
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{
"id": "mp-1193261",
"created_at": "2022-09-04T14:39:47.180312Z",
"structure_string": "Cs4 H4 C4 N8 O8\n1.0\n4.875682 0.000000 0.000000\n0.000000 13.717342 0.000000\n-0.983763 0.000000 7.900549\nCs H C N O\n4 4 4 8 8\ndirect\n0.254897 0.654941 0.578677 Cs\n0.745103 0.154941 0.921323 Cs\n0.745103 0.345059 0.421323 Cs\n0.254897 0.845059 0.078677 Cs\n0.054045 0.432973 0.891102 H\n0.945955 0.932973 0.608898 H\n0.945955 0.567027 0.108898 H\n0.054045 0.067027 0.391102 H\n0.248763 0.391664 0.908663 C\n0.751237 0.891664 0.591337 C\n0.751237 0.608336 0.091337 C\n0.248763 0.108336 0.408663 C\n0.344331 0.347800 0.056034 N\n0.655669 0.847800 0.443966 N\n0.655669 0.652200 0.943966 N\n0.344331 0.152200 0.556034 N\n0.409524 0.381639 0.783785 N\n0.590476 0.881639 0.716215 N\n0.590476 0.618361 0.216215 N\n0.409524 0.118361 0.283785 N\n0.317406 0.423841 0.643784 O\n0.682594 0.923841 0.856216 O\n0.682594 0.576159 0.356216 O\n0.317406 0.076159 0.143784 O\n0.189936 0.356590 0.174318 O\n0.810064 0.856590 0.325682 O\n0.810064 0.643410 0.825682 O\n0.189936 0.143410 0.674318 O\n",
"nsites": 28,
"nelements": 5,
"elements": [
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"H",
"C",
"N",
"O"
],
"chemical_system": "C-Cs-H-N-O",
"density": 2.588685954381024,
"density_atomic": 0.052990183243526626,
"volume": 528.3997579574426,
"volume_molar": 11.36463471417732,
"formula_full": "Cs4 H4 C4 N8 O8",
"formula_reduced": "CsHC(NO)2",
"formula_anonymous": "ABCD2E2",
"energy": -177.21891442999998,
"energy_per_atom": -6.329246943928571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -168.83491443,
"band_gap": 1.1045,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1670167,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:43.251000Z",
"spacegroup": 14
},
{
"id": "mp-1224227",
"created_at": "2022-09-04T14:39:58.131420Z",
"structure_string": "In2 Cu1 Ag1 Sn2 S8\n1.0\n-3.805641 3.813908 5.373394\n3.805641 -3.813908 5.373394\n3.805641 3.813908 -5.373394\nIn Cu Ag Sn S\n2 1 1 2 8\ndirect\n0.748587 0.499551 0.249036 In\n0.250515 0.499551 0.750964 In\n0.622264 0.122264 0.500000 Cu\n0.877011 0.877011 0.000000 Ag\n0.250265 0.500121 0.249856 Sn\n0.250265 0.000409 0.750144 Sn\n0.476589 0.744692 0.731897 S\n0.012795 0.744692 0.268103 S\n0.011603 0.745893 0.734291 S\n0.011603 0.277312 0.265709 S\n0.007090 0.250284 0.756806 S\n0.493478 0.250284 0.243194 S\n0.493968 0.249390 0.755422 S\n0.493968 0.738545 0.244578 S\n",
"nsites": 14,
"nelements": 5,
"elements": [
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"Cu",
"Ag",
"Sn",
"S"
],
"chemical_system": "Ag-Cu-In-S-Sn",
"density": 4.763878428439574,
"density_atomic": 0.04487674284847687,
"volume": 311.9655998045581,
"volume_molar": 13.419291102149126,
"formula_full": "In2 Cu1 Ag1 Sn2 S8",
"formula_reduced": "In2CuAg(SnS4)2",
"formula_anonymous": "ABC2D2E8",
"energy": -63.3446466,
"energy_per_atom": -4.524617614285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -59.32064660000001,
"band_gap": 0.3885999999999994,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.48e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.278000Z",
"spacegroup": 44
}
]
}